[gmx-users] Removing fastest degrees of freedom

Ghermes Chilov Ghermes at belozersky.msu.ru
Mon Sep 29 14:36:01 CEST 2003


I'd like to ask Gromacs's gurus (especially Anton F.) one technical
question concerning dummifying hydrogens and aromatics (and making
the remaning hydrogens havier) in order to increase the integration
time step:

should i introduce extra bond (or constraint type 2) between serine
(tyrosine, threonine) hydroxyle and proper carbon atom in ff**.rtp?

thanks in advance,

Ghermes Chilov
Moscow State University

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